Information card for entry 2019433

Structure parameters

• Chemical name: 2-Ethoxy-4-(3-nitrophenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C20 H21 N3 O3
• Calculated formula: C20 H21 N3 O3
• SMILES: c12CCCCCCc1c(c(c(n2)OCC)C#N)c1cccc(c1)N(=O)=O
• Title of publication: C—H···O and C—H···N interactions in three hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitriles
• Authors of publication: Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 236 - 240
• a: 13.2948 ± 0.0006 Å
• b: 11.0251 ± 0.0004 Å
• c: 14.0788 ± 0.0005 Å
• α: 90°
• β: 117.566 ± 0.002°
• γ: 90°
• Cell volume: 1829.36 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes